[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate

C65H90N6O14P+ — CID 160665480

IUPAC[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate
SMILESC[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)COC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc[n+](Cc2cc(C(O)CNCCCCCCOCCCCc3ccccc3)ccc2OP(=O)(O)O)c1
InChIInChI=1S/C65H89N6O14P/c1-63-29-28-49(72)36-48(63)25-26-50-51-37-57-65(64(51,2)38-53(73)58(50)63,84-61(83-57)44-20-9-6-10-21-44)56(75)42-82-60(77)52(23-15-31-69-62(66)67)70-59(76)46-22-16-32-71(40-46)41-47-35-45(24-27-55(47)85-86(78,79)80)54(74)39-68-30-12-3-4-13-33-81-34-14-11-19-43-17-7-5-8-18-43/h5,7-8,16-18,22,24,27-29,32,35-36,40,44,50-54,57-58,61,68,73-74H,3-4,6,9-15,19-21,23,25-26,30-31,33-34,37-39,41-42H2,1-2H3,(H6-,66,67,69,70,76,78,79,80)/p+1/t50?,51?,52-,53?,54?,57+,58?,61+,63-,64-,65+/m0/s1
InChIKeyRMFWQCFCQYSAED-UNEXMEAMSA-O
MW1210.44 g/mol
LogP6.93
Rot. Bonds30

About [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate

[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate (PubChem CID 160665480) has the molecular formula C65H90N6O14P+ and a molecular weight of 1210.44 g/mol. Its IUPAC name is [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate.

Molecular Properties

Compound Name[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate
PubChem CID160665480
Molecular FormulaC65H90N6O14P+
Molecular Weight1210.44 g/mol
Exact Mass1209.62
IUPAC Name[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate
SMILESC[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)COC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc[n+](Cc2cc(C(O)CNCCCCCCOCCCCc3ccccc3)ccc2OP(=O)(O)O)c1
InChIInChI=1S/C65H89N6O14P/c1-63-29-28-49(72)36-48(63)25-26-50-51-37-57-65(64(51,2)38-53(73)58(50)63,84-61(83-57)44-20-9-6-10-21-44)56(75)42-82-60(77)52(23-15-31-69-62(66)67)70-59(76)46-22-16-32-71(40-46)41-47-35-45(24-27-55(47)85-86(78,79)80)54(74)39-68-30-12-3-4-13-33-81-34-14-11-19-43-17-7-5-8-18-43/h5,7-8,16-18,22,24,27-29,32,35-36,40,44,50-54,57-58,61,68,73-74H,3-4,6,9-15,19-21,23,25-26,30-31,33-34,37-39,41-42H2,1-2H3,(H6-,66,67,69,70,76,78,79,80)/p+1/t50?,51?,52-,53?,54?,57+,58?,61+,63-,64-,65+/m0/s1
InChIKeyRMFWQCFCQYSAED-UNEXMEAMSA-O
XLogP6.93
TPSA304.76 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001210.44
LogP ≤ 56.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate?
The IUPAC name of [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate (CID 160665480) is [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate.
What is the SMILES notation for [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate?
The canonical SMILES for [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate is C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)COC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc[n+](Cc2cc(C(O)CNCCCCCCOCCCCc3ccccc3)ccc2OP(=O)(O)O)c1.
What is the InChIKey of [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate?
The InChIKey is RMFWQCFCQYSAED-UNEXMEAMSA-O. The full InChI is InChI=1S/C65H89N6O14P/c1-63-29-28-49(72)36-48(63)25-26-50-51-37-57-65(64(51,2)38-53(73)58(50)63,84-61(83-57)44-20-9-6-10-21-44)56(75)42-82-60(77)52(23-15-31-69-62(66)67)70-59(76)46-22-16-32-71(40-46)41-47-35-45(24-27-55(47)85-86(78,79)80)54(74)39-68-30-12-3-4-13-33-81-34-14-11-19-43-17-7-5-8-18-43/h5,7-8,16-18,22,24,27-29,32,35-36,40,44,50-54,57-58,61,68,73-74H,3-4,6,9-15,19-21,23,25-26,30-31,33-34,37-39,41-42H2,1-2H3,(H6-,66,67,69,70,76,78,79,80)/p+1/t50?,51?,52-,53?,54?,57+,58?,61+,63-,64-,65+/m0/s1.
What are the key properties of [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate?
[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate has a molecular weight of 1210.44 g/mol, XLogP of 6.93, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 160665480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).